Molecule

ID:66801

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃NO₂S₂
Molecular Mass
219.32432
Exact Mass
219.03877066
Charge
0
InChI
InChI=1S/C8H13NO2S2/c1-8(2,3)9-13(10,11)7-5-4-6-12-7/h4-6,9H,1-3H3
InChIKey
CLKMBGGZGFULOO-UHFFFAOYSA-N
Canonic Smiles
CC(NS(=O)(=O)c1cccs1)(C)C
Isomeric Smiles
c1(cccs1)S(=O)(=O)NC(C)(C)C
Calculated Properties
JChem
Acid pKa
8.781692
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.8031491
LogD (pH = 7.4)
1.7877324
Log P
1.8033502
Molar Refractivity
53.1839
Polarizability
21.699726
Polar Surface Area
46.17
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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